CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI189982 (104090)

Formula C₂₀H₃₀O₄

MW 334.45

InChIKey JFXDIXKMINYLIK-QWOVJGMINA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 54

Number_Heavy_Atoms 24

Number_Rings 2

Number_Bonds 55

Rotat_Bonds 9

Unbranched_Chain 3

Chiral_Centers 2

ONatoms 4

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 3.87

logP 4.7639

PSA 66.76

MR 97.6208

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -213.2387

PM7_Total_Energy_ev -4044.75154

PM7_Electronic_Energy_ev -31862.37968

PM7_Dipole_Debye 1.89514

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.259

PM7_LUMO_Energy_ev 0.2

PM7_COSMO_Area_square_ang 381.14

PM7_COSMO_Volue_cubic_ang 436.71

PM7_Electron_Affinity_ev -0.2

PM7_Ionization_Energy_ev 8.259

PM7_Energy_Gap_ev 8.459

PM7_Global_Hardness_ev 4.2295

PM7_Global_Softness_ev 0.23643456673365645

PM7_Chemical_Potential_ev -4.0295

PM7_Electronigativity_ev 4.0295

PM7_Back_Donation_Energy_ev -1.057375

PM7_Electrophilicity_ev 1.919478691334673

OPENEYE_Name (4~{R})-7-[(2~{R})-6-hydroxy-2,7,8-trimethyl-chroman-2-yl]-4-methyl-heptanoic acid

SMILES c1c2c(c(c(c1O)C)C)OC(CC2)(C)CCCC(C)CCC(=O)O

Canonical_SMILES C[C@@H](CCC(=O)O)CCC[C@]1(C)CCc2c(O1)c(C)c(c(c2)O)C

InChI 1/C20H30O4/c1-13(7-8-18(22)23)6-5-10-20(4)11-9-16-12-17(21)14(2)15(3)19(16)24-20/h12-13,21H,5-11H2,1-4H3,(H,22,23)/f/h22H

InChI_3D 1S/C20H30O4/c1-13(7-8-18(22)23)6-5-10-20(4)11-9-16-12-17(21)14(2)15(3)19(16)24-20/h12-13,21H,5-11H2,1-4H3,(H,22,23)/t13-,20-/m1/s1

AuxInfo 1/1/N:14,12,11,13,18,19,17,15,8,16,9,1,20,4,3,2,6,7,5,10,23,21,24,22/E:(22,23)/F:14,12,11,13,18,19,17,15,8,16,9,1,20,4,3,2,6,7,5,10,23,24,21,22/rA:54cCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s3;s2d3;s1d4;;s2;s8;s9;s3;s4;s10;;s7;s10;s15;s16;s18;s14s17s19;d7;s5s10;s6;s7;s1;s8;s8;s9;s9;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s23;s24;/rC:.868,-.4978,0;1.736,-.0012,0;.868,1.5138,0;0,1.0057,0;1.7374,1.0057,0;;11.107,-.3575,0;2.6026,-.5032,0;3.4761,-.0036,0;3.4774,1.0034,0;.8676,2.5138,0;-.8675,1.5031,0;4.0803,2.6463,0;8.3292,1.1537,0;10.1225,-.1819,0;5.2002,.6961,0;9.138,-.0063,0;6.1847,.5205,0;7.1691,.3449,0;8.1536,.1693,0;11.4471,-1.2979,0;2.6052,1.5109,0;-.8653,-.5013,0;11.7513,.4072,0;.8677,-.9978,0;2.9228,-.8872,0;2.2803,-.8855,0;3.9687,.0821,0;3.6456,-.474,0;1.3676,2.514,0;.3676,2.5136,0;.8675,3.0138,0;-1.1162,1.0693,0;-.6188,1.9369,0;-1.3013,1.7518,0;3.611,2.8185,0;4.5497,2.474,0;4.2526,3.1156,0;7.837,1.2415,0;8.8214,1.0659,0;8.417,1.646,0;10.0347,-.6742,0;10.2103,.3103,0;5.288,1.1883,0;5.1124,.2039,0;9.0502,-.4986,0;9.2259,.4859,0;6.2725,1.0127,0;6.0969,.0283,0;7.2569,.8371,0;7.0813,-.1473,0;8.0658,-.3229,0;-.8646,-1.0013,0;12.2435,.3194,0;

Duplicates ChEBI189982

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189750-0000189999/ChEBI189982.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189750-0000189999/ChEBI189982.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189750-0000189999/ChEBI189982.sdf

Formula	C₂₀H₃₀O₄
MW	334.45
InChIKey	JFXDIXKMINYLIK-QWOVJGMINA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	54
Number_Heavy_Atoms	24
Number_Rings	2
Number_Bonds	55
Rotat_Bonds	9
Unbranched_Chain	3
Chiral_Centers	2
ONatoms	4
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	3.87
logP	4.7639
PSA	66.76
MR	97.6208
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-213.2387
PM7_Total_Energy_ev	-4044.75154
PM7_Electronic_Energy_ev	-31862.37968
PM7_Dipole_Debye	1.89514
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.259
PM7_LUMO_Energy_ev	0.2
PM7_COSMO_Area_square_ang	381.14
PM7_COSMO_Volue_cubic_ang	436.71
PM7_Electron_Affinity_ev	-0.2
PM7_Ionization_Energy_ev	8.259
PM7_Energy_Gap_ev	8.459
PM7_Global_Hardness_ev	4.2295
PM7_Global_Softness_ev	0.23643456673365645
PM7_Chemical_Potential_ev	-4.0295
PM7_Electronigativity_ev	4.0295
PM7_Back_Donation_Energy_ev	-1.057375
PM7_Electrophilicity_ev	1.919478691334673
OPENEYE_Name	(4~{R})-7-[(2~{R})-6-hydroxy-2,7,8-trimethyl-chroman-2-yl]-4-methyl-heptanoic acid
SMILES	c1c2c(c(c(c1O)C)C)OC(CC2)(C)CCCC(C)CCC(=O)O
Canonical_SMILES	C[C@@H](CCC(=O)O)CCC[C@]1(C)CCc2c(O1)c(C)c(c(c2)O)C
InChI	1/C20H30O4/c1-13(7-8-18(22)23)6-5-10-20(4)11-9-16-12-17(21)14(2)15(3)19(16)24-20/h12-13,21H,5-11H2,1-4H3,(H,22,23)/f/h22H
InChI_3D	1S/C20H30O4/c1-13(7-8-18(22)23)6-5-10-20(4)11-9-16-12-17(21)14(2)15(3)19(16)24-20/h12-13,21H,5-11H2,1-4H3,(H,22,23)/t13-,20-/m1/s1
AuxInfo	1/1/N:14,12,11,13,18,19,17,15,8,16,9,1,20,4,3,2,6,7,5,10,23,21,24,22/E:(22,23)/F:14,12,11,13,18,19,17,15,8,16,9,1,20,4,3,2,6,7,5,10,23,24,21,22/rA:54cCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s3;s2d3;s1d4;;s2;s8;s9;s3;s4;s10;;s7;s10;s15;s16;s18;s14s17s19;d7;s5s10;s6;s7;s1;s8;s8;s9;s9;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s23;s24;/rC:.868,-.4978,0;1.736,-.0012,0;.868,1.5138,0;0,1.0057,0;1.7374,1.0057,0;;11.107,-.3575,0;2.6026,-.5032,0;3.4761,-.0036,0;3.4774,1.0034,0;.8676,2.5138,0;-.8675,1.5031,0;4.0803,2.6463,0;8.3292,1.1537,0;10.1225,-.1819,0;5.2002,.6961,0;9.138,-.0063,0;6.1847,.5205,0;7.1691,.3449,0;8.1536,.1693,0;11.4471,-1.2979,0;2.6052,1.5109,0;-.8653,-.5013,0;11.7513,.4072,0;.8677,-.9978,0;2.9228,-.8872,0;2.2803,-.8855,0;3.9687,.0821,0;3.6456,-.474,0;1.3676,2.514,0;.3676,2.5136,0;.8675,3.0138,0;-1.1162,1.0693,0;-.6188,1.9369,0;-1.3013,1.7518,0;3.611,2.8185,0;4.5497,2.474,0;4.2526,3.1156,0;7.837,1.2415,0;8.8214,1.0659,0;8.417,1.646,0;10.0347,-.6742,0;10.2103,.3103,0;5.288,1.1883,0;5.1124,.2039,0;9.0502,-.4986,0;9.2259,.4859,0;6.2725,1.0127,0;6.0969,.0283,0;7.2569,.8371,0;7.0813,-.1473,0;8.0658,-.3229,0;-.8646,-1.0013,0;12.2435,.3194,0;
Duplicates	ChEBI189982
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189750-0000189999/ChEBI189982.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189750-0000189999/ChEBI189982.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189750-0000189999/ChEBI189982.sdf